(4-carboxyoxy-4-ethyl-2-methylidenehexyl) acetate

C12H20O5 — CID 137379614

IUPAC(4-carboxyoxy-4-ethyl-2-methylidenehexyl) acetate
SMILESC=C(COC(C)=O)CC(CC)(CC)OC(=O)O
InChIInChI=1S/C12H20O5/c1-5-12(6-2,17-11(14)15)7-9(3)8-16-10(4)13/h3,5-8H2,1-2,4H3,(H,14,15)
InChIKeyNQWCQJATZUIUOQ-UHFFFAOYSA-N
MW244.29 g/mol
LogP2.75
Rot. Bonds7

About (4-carboxyoxy-4-ethyl-2-methylidenehexyl) acetate

(4-carboxyoxy-4-ethyl-2-methylidenehexyl) acetate (PubChem CID 137379614) has the molecular formula C12H20O5 and a molecular weight of 244.29 g/mol. Its IUPAC name is (4-carboxyoxy-4-ethyl-2-methylidenehexyl) acetate.

Molecular Properties

Compound Name(4-carboxyoxy-4-ethyl-2-methylidenehexyl) acetate
PubChem CID137379614
Molecular FormulaC12H20O5
Molecular Weight244.29 g/mol
Exact Mass244.13
IUPAC Name(4-carboxyoxy-4-ethyl-2-methylidenehexyl) acetate
SMILESC=C(COC(C)=O)CC(CC)(CC)OC(=O)O
InChIInChI=1S/C12H20O5/c1-5-12(6-2,17-11(14)15)7-9(3)8-16-10(4)13/h3,5-8H2,1-2,4H3,(H,14,15)
InChIKeyNQWCQJATZUIUOQ-UHFFFAOYSA-N
XLogP2.75
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-carboxyoxy-4-ethyl-2-methylidenehexyl) acetate?
The IUPAC name of (4-carboxyoxy-4-ethyl-2-methylidenehexyl) acetate (CID 137379614) is (4-carboxyoxy-4-ethyl-2-methylidenehexyl) acetate.
What is the SMILES notation for (4-carboxyoxy-4-ethyl-2-methylidenehexyl) acetate?
The canonical SMILES for (4-carboxyoxy-4-ethyl-2-methylidenehexyl) acetate is C=C(COC(C)=O)CC(CC)(CC)OC(=O)O.
What is the InChIKey of (4-carboxyoxy-4-ethyl-2-methylidenehexyl) acetate?
The InChIKey is NQWCQJATZUIUOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O5/c1-5-12(6-2,17-11(14)15)7-9(3)8-16-10(4)13/h3,5-8H2,1-2,4H3,(H,14,15).
What are the key properties of (4-carboxyoxy-4-ethyl-2-methylidenehexyl) acetate?
(4-carboxyoxy-4-ethyl-2-methylidenehexyl) acetate has a molecular weight of 244.29 g/mol, XLogP of 2.75, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-carboxyoxy-4-ethyl-2-methylidenehexyl) acetate is sourced from PubChem (CID 137379614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).